BaCr2(As2O7)2

Alexandria ALEX

Alex-ID: agm020021681 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaCr2(As2O7)2

Alex-ID

agm020021681

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

318.38

Å³

Cell a

6.4179

Cell b

6.4772

Cell c

8.2298

α angle

96.25

β angle

103.17

γ angle

103.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaCr2(As2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0024

eV/atom

Formation energy

-2.0643

eV/atom

Corrected total energy

-152.5326

Raw total energy

-138.6746

Electronic Structure

Indirect band gap

2.6772

Direct band gap

2.6989

DOS at Fermi level

0.0000

Total magnetisation

5.9996

μB

Additional Information

Prototype ID

AB2C4D14_6_spg2

Decomposition

CrAsO4 Ba(AsO3)2

Computed at

2024-12-19 14:42:53

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020021681).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020021681
data_agm020021681
_cell_length_a     6.41788
_cell_length_b     6.47719
_cell_length_c     8.22985
_cell_angle_alpha  96.25394
_cell_angle_beta   103.17315
_cell_angle_gamma  103.95632
_cell_volume       318.37773
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.62649 0.30490 0.77826 1.00000
  Cr2 Cr 0.37351 0.69510 0.22174 1.00000
  As1 As 0.82471 0.53999 0.19475 1.00000
  As2 As 0.17529 0.46001 0.80525 1.00000
  As3 As 0.51645 0.75101 0.65926 1.00000
  As4 As 0.48355 0.24899 0.34074 1.00000
  O1 O 0.91499 0.28817 0.72834 1.00000
  O2 O 0.08501 0.71183 0.27166 1.00000
  O3 O 0.69395 0.62407 0.77289 1.00000
  O4 O 0.30605 0.37593 0.22711 1.00000
  O5 O 0.65737 0.70637 0.15099 1.00000
  O6 O 0.34263 0.29363 0.84901 1.00000
  O7 O 0.57911 0.98905 0.79475 1.00000
  O8 O 0.42089 0.01095 0.20525 1.00000
  O9 O 0.55115 0.76744 0.46365 1.00000
  O10 O 0.44885 0.23256 0.53635 1.00000
  O11 O 0.23387 0.60334 0.63900 1.00000
  O12 O 0.76613 0.39666 0.36100 1.00000
  O13 O 0.20337 0.65662 0.97181 1.00000
  O14 O 0.79663 0.34338 0.02819 1.00000

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